(E)-3-[3-[[4-[[2-ethynyl-6-methyl-5-[(E)-2-(trifluoro-λ4-sulfanyl)prop-1-enyl]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2,6-dimethylphenyl]-2-methylprop-2-enenitrile

C28H32F3N5S — CID 166776603

IUPAC(E)-3-[3-[[4-[[2-ethynyl-6-methyl-5-[(E)-2-(trifluoro-λ4-sulfanyl)prop-1-enyl]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2,6-dimethylphenyl]-2-methylprop-2-enenitrile
SMILESC#Cc1nc(C)c(/C=C(\C)S(F)(F)F)c(NC2CCN(Cc3ccc(C)c(/C=C(\C)C#N)c3C)CC2)n1
InChIInChI=1S/C28H32F3N5S/c1-7-27-33-22(6)26(15-20(4)37(29,30)31)28(35-27)34-24-10-12-36(13-11-24)17-23-9-8-19(3)25(21(23)5)14-18(2)16-32/h1,8-9,14-15,24H,10-13,17H2,2-6H3,(H,33,34,35)/b18-14+,20-15+
InChIKeyCLOKSJIEOUKWBV-ATHDRGGISA-N
MW527.66 g/mol
LogP7.21
Rot. Bonds7

About (E)-3-[3-[[4-[[2-ethynyl-6-methyl-5-[(E)-2-(trifluoro-λ4-sulfanyl)prop-1-enyl]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2,6-dimethylphenyl]-2-methylprop-2-enenitrile

(E)-3-[3-[[4-[[2-ethynyl-6-methyl-5-[(E)-2-(trifluoro-λ4-sulfanyl)prop-1-enyl]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2,6-dimethylphenyl]-2-methylprop-2-enenitrile (PubChem CID 166776603) has the molecular formula C28H32F3N5S and a molecular weight of 527.66 g/mol. Its IUPAC name is (E)-3-[3-[[4-[[2-ethynyl-6-methyl-5-[(E)-2-(trifluoro-λ4-sulfanyl)prop-1-enyl]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2,6-dimethylphenyl]-2-methylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[3-[[4-[[2-ethynyl-6-methyl-5-[(E)-2-(trifluoro-λ4-sulfanyl)prop-1-enyl]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2,6-dimethylphenyl]-2-methylprop-2-enenitrile
PubChem CID166776603
Molecular FormulaC28H32F3N5S
Molecular Weight527.66 g/mol
Exact Mass527.23
IUPAC Name(E)-3-[3-[[4-[[2-ethynyl-6-methyl-5-[(E)-2-(trifluoro-λ4-sulfanyl)prop-1-enyl]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2,6-dimethylphenyl]-2-methylprop-2-enenitrile
SMILESC#Cc1nc(C)c(/C=C(\C)S(F)(F)F)c(NC2CCN(Cc3ccc(C)c(/C=C(\C)C#N)c3C)CC2)n1
InChIInChI=1S/C28H32F3N5S/c1-7-27-33-22(6)26(15-20(4)37(29,30)31)28(35-27)34-24-10-12-36(13-11-24)17-23-9-8-19(3)25(21(23)5)14-18(2)16-32/h1,8-9,14-15,24H,10-13,17H2,2-6H3,(H,33,34,35)/b18-14+,20-15+
InChIKeyCLOKSJIEOUKWBV-ATHDRGGISA-N
XLogP7.21
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.66
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (E)-3-[3-[[4-[[2-ethynyl-6-methyl-5-[(E)-2-(trifluoro-λ4-sulfanyl)prop-1-enyl]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2,6-dimethylphenyl]-2-methylprop-2-enenitrile with MolForge

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Related Compounds

(E)-3-[2,6-dimethyl-3-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]phenyl]-2-methylprop-2-enenitrile
CID 170577945
1-(dimethylphosphanylmethyl)-4-methyl-5-[[4-[[6-methyl-5-[(E)-4,4,4-trifluoro-2-methylbut-1-enyl]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 145039377
4-methyl-5-[[4-[[5-methyl-2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile
CID 130440657
4-methyl-5-[[4-[[2-(2,2,2-trifluoroethyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile
CID 134442882
4-methyl-5-[[4-[[2-[(E)-prop-1-enyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile
CID 157141317
2-[[4-[[7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]amino]piperidin-1-yl]methyl]benzonitrile
CID 118732256
(Z)-but-2-ene;4-[[1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
CID 177316228
4-[[4-[(4-amino-5,7-dimethylpyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]methyl]-3-fluorobenzonitrile
CID 176670877
1-[2-[4-[(E)-but-2-enoyl]piperazin-1-yl]ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 130375978
5,6-dimethyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-2-pyrrolidin-1-ylpyrimidin-4-amine;formic acid
CID 154914374
1-[(2,3-difluorophenyl)methyl]-N-methylpiperidin-4-amine
CID 54923675
3-methyl-4-[[3-(methylamino)pyrrolidin-1-yl]methyl]benzonitrile
CID 114484948

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[[4-[[2-ethynyl-6-methyl-5-[(E)-2-(trifluoro-λ4-sulfanyl)prop-1-enyl]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2,6-dimethylphenyl]-2-methylprop-2-enenitrile?
The IUPAC name of (E)-3-[3-[[4-[[2-ethynyl-6-methyl-5-[(E)-2-(trifluoro-λ4-sulfanyl)prop-1-enyl]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2,6-dimethylphenyl]-2-methylprop-2-enenitrile (CID 166776603) is (E)-3-[3-[[4-[[2-ethynyl-6-methyl-5-[(E)-2-(trifluoro-λ4-sulfanyl)prop-1-enyl]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2,6-dimethylphenyl]-2-methylprop-2-enenitrile.
What is the SMILES notation for (E)-3-[3-[[4-[[2-ethynyl-6-methyl-5-[(E)-2-(trifluoro-λ4-sulfanyl)prop-1-enyl]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2,6-dimethylphenyl]-2-methylprop-2-enenitrile?
The canonical SMILES for (E)-3-[3-[[4-[[2-ethynyl-6-methyl-5-[(E)-2-(trifluoro-λ4-sulfanyl)prop-1-enyl]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2,6-dimethylphenyl]-2-methylprop-2-enenitrile is C#Cc1nc(C)c(/C=C(\C)S(F)(F)F)c(NC2CCN(Cc3ccc(C)c(/C=C(\C)C#N)c3C)CC2)n1.
What is the InChIKey of (E)-3-[3-[[4-[[2-ethynyl-6-methyl-5-[(E)-2-(trifluoro-λ4-sulfanyl)prop-1-enyl]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2,6-dimethylphenyl]-2-methylprop-2-enenitrile?
The InChIKey is CLOKSJIEOUKWBV-ATHDRGGISA-N. The full InChI is InChI=1S/C28H32F3N5S/c1-7-27-33-22(6)26(15-20(4)37(29,30)31)28(35-27)34-24-10-12-36(13-11-24)17-23-9-8-19(3)25(21(23)5)14-18(2)16-32/h1,8-9,14-15,24H,10-13,17H2,2-6H3,(H,33,34,35)/b18-14+,20-15+.
What are the key properties of (E)-3-[3-[[4-[[2-ethynyl-6-methyl-5-[(E)-2-(trifluoro-λ4-sulfanyl)prop-1-enyl]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2,6-dimethylphenyl]-2-methylprop-2-enenitrile?
(E)-3-[3-[[4-[[2-ethynyl-6-methyl-5-[(E)-2-(trifluoro-λ4-sulfanyl)prop-1-enyl]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2,6-dimethylphenyl]-2-methylprop-2-enenitrile has a molecular weight of 527.66 g/mol, XLogP of 7.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[[4-[[2-ethynyl-6-methyl-5-[(E)-2-(trifluoro-λ4-sulfanyl)prop-1-enyl]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2,6-dimethylphenyl]-2-methylprop-2-enenitrile is sourced from PubChem (CID 166776603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).